D627-0289 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-5-(3,4-dimethylphenyl)-1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1H-pyrazole-3-carboxamide

D627-0289 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-5-(3,4-dimethylphenyl)-1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1H-pyrazole-3-carboxamide
D627-0289 Screening compound: N~3~-(3,4-dimethoxyphenethyl)-5-(3,4-dimethylphenyl)-1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D627-0289
N~3~-(3,4-dimethoxyphenethyl)-5-(3,4-dimethylphenyl)-1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1H-pyrazole-3-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D627-0289

Molecular Formula

C26H31N3O5S (C26 H31 N3 O5 S)

Compound Name

N~3~-(3,4-dimethoxyphenethyl)-5-(3,4-dimethylphenyl)-1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-1H-pyrazole-3-carboxamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-5-(34-dimethylphenyl)-1-(11-dioxo-1lambda6-thiolan-3-yl)-1H-pyrazole-3-carboxamide

SMILES

Cc(cc1)c(C)cc1-c1cc(C(NCCc(cc2)cc(OC)c2OC)=O)nn1C(CC1)CS1(=O)=O

InChI

InChI=1S/C26H31N3O5S/c1-17-5-7-20(13-18(17)2)23-15-22(28-29(23)21-10-12-35(31,32)16-21)26(30)27-11-9-19-6-8-24(33-3)25(14-19)34-4/h5-8,13-15,21H,9-12,16H2,1-4H3,(H,27,30)/t21-/m1/s1

InChI Key

PYIXRFVIVQALPG-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD15142159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.820

Distribution Coefficient, logD

2.820

Water Solubility, LogSw

-3.39

Polar Surface Area

80.847

Acid Dissociation Constant (pKa)

14.46

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

D627-0289 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D627-0289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D627-0289?
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What is the minimum amount of D627-0289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D627-0289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D627-0289
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D627-0289 available by request